5.12. SIESTA

Following version is available.

version	module	execution queue
5.2.2	/work/app/SIESTA/siesta-5.2.2/_build/Src/siesta	P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001

Attention

Execute following command in advance.

module load oneapi/2025.0.1

• Job Submission Script

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

module load oneapi/2025.0.1 2> /dev/null

cd ${PBS_O_WORKDIR}

mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] /work/app/SIESTA/siesta-5.2.2/_build/Src/siesta < input file > output file 2> error file

• Example

#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N siesta

module load oneapi/2025.0.1 2> /dev/null

cd ${PBS_O_WORKDIR}

mpirun -np 112 -ppn 112 /work/app/SIESTA/siesta-5.2.2/_build/Src/siesta < input.fdf > siesta.out 2> siesta.err